N-[4-[[5-ethyl-1-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide

C27H32FN5O4S — CID 11226514

IUPACN-[4-[[5-ethyl-1-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
SMILESCCc1cc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(SC)c3)CC2)nn1CCO
InChIInChI=1S/C27H32FN5O4S/c1-3-20-14-24(32-33(20)11-12-34)26(36)31-19-9-7-18(8-10-19)30-25(35)23-13-17(28)16-29-27(23)37-21-5-4-6-22(15-21)38-2/h4-6,13-16,18-19,34H,3,7-12H2,1-2H3,(H,30,35)(H,31,36)
InChIKeyODIVZTZFNPXIDV-UHFFFAOYSA-N
MW541.65 g/mol
LogP3.96
Rot. Bonds10

About N-[4-[[5-ethyl-1-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide

N-[4-[[5-ethyl-1-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide (PubChem CID 11226514) has the molecular formula C27H32FN5O4S and a molecular weight of 541.65 g/mol. Its IUPAC name is N-[4-[[5-ethyl-1-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[5-ethyl-1-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
PubChem CID11226514
Molecular FormulaC27H32FN5O4S
Molecular Weight541.65 g/mol
Exact Mass541.22
IUPAC NameN-[4-[[5-ethyl-1-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
SMILESCCc1cc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(SC)c3)CC2)nn1CCO
InChIInChI=1S/C27H32FN5O4S/c1-3-20-14-24(32-33(20)11-12-34)26(36)31-19-9-7-18(8-10-19)30-25(35)23-13-17(28)16-29-27(23)37-21-5-4-6-22(15-21)38-2/h4-6,13-16,18-19,34H,3,7-12H2,1-2H3,(H,30,35)(H,31,36)
InChIKeyODIVZTZFNPXIDV-UHFFFAOYSA-N
XLogP3.96
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-ethyl-1-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?
The IUPAC name of N-[4-[[5-ethyl-1-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide (CID 11226514) is N-[4-[[5-ethyl-1-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[[5-ethyl-1-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?
The canonical SMILES for N-[4-[[5-ethyl-1-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide is CCc1cc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(SC)c3)CC2)nn1CCO.
What is the InChIKey of N-[4-[[5-ethyl-1-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?
The InChIKey is ODIVZTZFNPXIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O4S/c1-3-20-14-24(32-33(20)11-12-34)26(36)31-19-9-7-18(8-10-19)30-25(35)23-13-17(28)16-29-27(23)37-21-5-4-6-22(15-21)38-2/h4-6,13-16,18-19,34H,3,7-12H2,1-2H3,(H,30,35)(H,31,36).
What are the key properties of N-[4-[[5-ethyl-1-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?
N-[4-[[5-ethyl-1-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide has a molecular weight of 541.65 g/mol, XLogP of 3.96, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-ethyl-1-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide is sourced from PubChem (CID 11226514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).